1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 500694
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H26N6O/c29-22(21-18-28(25-24-21)14-10-19-7-2-1-3-8-19)27-13-6-12-26(15-16-27)17-20-9-4-5-11-23-20/h1-5,7-9,11,18H,6,10,12-17H2
• InChIKey: ITQWTBBMZAQSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3236463
• LogD (pH = 7.4): 2.1770582
• Log P: 2.212559
• 摩尔折射率: 124.0348 cm^3
• 极化性: 42.762283 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.11
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6